2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C28H33ClN4O4 — CID 44586153

IUPAC2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN4O4/c1-20(2)36-26-8-4-3-7-25(26)33-16-14-32(15-17-33)19-22(34)18-31-27(35)24-6-5-13-30-28(24)37-23-11-9-21(29)10-12-23/h3-13,20,22,34H,14-19H2,1-2H3,(H,31,35)
InChIKeyVOAMRMSFOPSPDN-UHFFFAOYSA-N
MW525.05 g/mol
LogP4.23
Rot. Bonds10

About 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586153) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586153
Molecular FormulaC28H33ClN4O4
Molecular Weight525.05 g/mol
Exact Mass524.22
IUPAC Name2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN4O4/c1-20(2)36-26-8-4-3-7-25(26)33-16-14-32(15-17-33)19-22(34)18-31-27(35)24-6-5-13-30-28(24)37-23-11-9-21(29)10-12-23/h3-13,20,22,34H,14-19H2,1-2H3,(H,31,35)
InChIKeyVOAMRMSFOPSPDN-UHFFFAOYSA-N
XLogP4.23
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586153) is 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is VOAMRMSFOPSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-20(2)36-26-8-4-3-7-25(26)33-16-14-32(15-17-33)19-22(34)18-31-27(35)24-6-5-13-30-28(24)37-23-11-9-21(29)10-12-23/h3-13,20,22,34H,14-19H2,1-2H3,(H,31,35).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).